1-[(4-bromophenyl)methyl]-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide

C27H36BrN3O — CID 43917763

About 1-[(4-bromophenyl)methyl]-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide

1-[(4-bromophenyl)methyl]-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide (PubChem CID 43917763) has the molecular formula C27H36BrN3O and a molecular weight of 498.51 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-bromophenyl)methyl]-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
• PubChem CID: 43917763
• Molecular Formula: C27H36BrN3O
• Molecular Weight: 498.51 g/mol
• Exact Mass: 497.20
• IUPAC Name: 1-[(4-bromophenyl)methyl]-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
• SMILES: CC1CCCN(Cc2ccc(CNC(=O)C3CCN(Cc4ccc(Br)cc4)CC3)cc2)C1
• InChI: InChI=1S/C27H36BrN3O/c1-21-3-2-14-31(18-21)20-23-6-4-22(5-7-23)17-29-27(32)25-12-15-30(16-13-25)19-24-8-10-26(28)11-9-24/h4-11,21,25H,2-3,12-20H2,1H3,(H,29,32)
• InChIKey: BBPRAJYIYTYHSW-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.51
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide?

The IUPAC name of 1-[(4-bromophenyl)methyl]-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide (CID 43917763) is 1-[(4-bromophenyl)methyl]-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[(4-bromophenyl)methyl]-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[(4-bromophenyl)methyl]-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide is CC1CCCN(Cc2ccc(CNC(=O)C3CCN(Cc4ccc(Br)cc4)CC3)cc2)C1.

What is the InChIKey of 1-[(4-bromophenyl)methyl]-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide?

The InChIKey is BBPRAJYIYTYHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36BrN3O/c1-21-3-2-14-31(18-21)20-23-6-4-22(5-7-23)17-29-27(32)25-12-15-30(16-13-25)19-24-8-10-26(28)11-9-24/h4-11,21,25H,2-3,12-20H2,1H3,(H,29,32).

What are the key properties of 1-[(4-bromophenyl)methyl]-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide?

1-[(4-bromophenyl)methyl]-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 498.51 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-bromophenyl)methyl]-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 43917763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).